1-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}-2-[2-(1H-imidazol-1-yl)ethyl]piperidine

• ChemBase编号: 449990
• 分子式: C20H24FN5
• 平均质量: 353.4364632
• 单一同位素质量: 353.20157401
• SMILES: c1(c(n2nccc2)ccc(c1)F)CN1C(CCn2cncc2)CCCC1
• Canonical SMILES: Fc1ccc(c(c1)CN1CCCCC1CCn1ccnc1)n1cccn1
• InChI: InChI=1S/C20H24FN5/c21-18-5-6-20(26-11-3-8-23-26)17(14-18)15-25-10-2-1-4-19(25)7-12-24-13-9-22-16-24/h3,5-6,8-9,11,13-14,16,19H,1-2,4,7,10,12,15H2
• InChIKey: IFSVIDRJERYUNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}-2-[2-(1H-imidazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-{[5-fluoro-2-(pyrazol-1-yl)phenyl]methyl}-2-[2-(imidazol-1-yl)ethyl]piperidine
• 别名: 1-[5-fluoro-2-(1H-pyrazol-1-yl)benzyl]-2-[2-(1H-imidazol-1-yl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.4556919
• LogD (pH = 7.4): 1.4407065
• Log P: 3.0201828
• 摩尔折射率: 101.7969 cm^3
• 极化性: 38.90821 Å^3
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.53
• LOG S: -2.93
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6